N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

C33H31ClN4O6S — CID 94826420

About N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (PubChem CID 94826420) has the molecular formula C33H31ClN4O6S and a molecular weight of 647.15 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• PubChem CID: 94826420
• Molecular Formula: C33H31ClN4O6S
• Molecular Weight: 647.15 g/mol
• Exact Mass: 646.17
• IUPAC Name: N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• SMILES: O=C(NCc1ccccc1Cl)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
• InChI: InChI=1S/C33H31ClN4O6S/c34-26-5-2-1-4-23(26)17-35-33(40)22-8-10-29(37-18-21-14-24(20-37)28-6-3-7-32(39)38(28)19-21)27(15-22)36-45(41,42)25-9-11-30-31(16-25)44-13-12-43-30/h1-11,15-16,21,24,36H,12-14,17-20H2,(H,35,40)/t21-,24+/m1/s1
• InChIKey: NPVHTCYEWLCYMF-QPPBQGQZSA-N
• XLogP: 4.63
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.15
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (CID 94826420) is N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is O=C(NCc1ccccc1Cl)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The InChIKey is NPVHTCYEWLCYMF-QPPBQGQZSA-N. The full InChI is InChI=1S/C33H31ClN4O6S/c34-26-5-2-1-4-23(26)17-35-33(40)22-8-10-29(37-18-21-14-24(20-37)28-6-3-7-32(39)38(28)19-21)27(15-22)36-45(41,42)25-9-11-30-31(16-25)44-13-12-43-30/h1-11,15-16,21,24,36H,12-14,17-20H2,(H,35,40)/t21-,24+/m1/s1.

What are the key properties of N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide has a molecular weight of 647.15 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is sourced from PubChem (CID 94826420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).